5-bromanylpyridine-3-carboxylate; 1-methyl-2,3,4,5-tetrahydro-1H-azepino[2,3-b]quinolin-1-ium-6-amine

Systemtic Name: 5-bromanylpyridine-3-carboxylate; 1-methyl-2,3,4,5-tetrahydro-1H-azepino[2,3-b]quinolin-1-ium-6-amine Openeye Name: 5-bromopyridine-3-carboxylate; 1-methyl-2,3,4,5-tetrahydro-1H-azepino[2,3-b]quinolin-1-ium-6-amine CAS Name: 5-bromo-3-pyridinecarboxylate; 1-methyl-2,3,4,5-tetrahydro-1H-azepino[2,3-b]quinolin-1-ium-6-amine IUPAC Name: 5-bromopyridine-3-carboxylate; 1-methyl-2,3,4,5-tetrahydro-1H-azepino[2,3-b]quinolin-1-ium-6-amine Traditional Name: 5-bromonicotinate; (1-methyl-2,3,4,5-tetrahydro-1H-azepino[2,3-b]quinolin-1-ium-6-yl)amine Formula: C20H21BrN4O2 MolecularWeight: 429.31034

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCCC2=C(C3=CC=CC=C3N=C21)N.C1=C(C=NC=C1Br)C(=O)[O-]

Isomeric SMILES

C[NH+]1CCCCC2=C(C3=CC=CC=C3N=C21)N.C1=C(C=NC=C1Br)C(=O)[O-]

InChI

InChI=1S/C14H17N3.C6H4BrNO2/c1-17-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(11)17;7-5-1-4(6(9)10)2-8-3-5/h2-3,6,8H,4-5,7,9H2,1H3,(H2,15,16);1-3H,(H,9,10)